Ligand profile

ZINC969509

Virtual-screening candidate from ZINC.

Bound to: KP13_01290 — Aspartate carbamoyltransferase

Via homolog UniProt P27708 Formula C₇H₇N₃O₅
Tanimoto 0.56
Mol. weight 213.15 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC969509
UniProt (similar protein)
P27708
Tanimoto
0.562
Target protein
KP13_01290

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 213.15 Da
LogP (Crippen) -2.12
H-bond donors 4
H-bond acceptors 4
TPSA 132.12 Ų
Rotatable bonds 3
Aromatic rings 1 / 1
Heavy atoms 15
Fraction sp³ C 0.14
Formula C₇H₇N₃O₅

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 132.1
  • −1 ≤ LogP ≤ 5 -2.12
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 213.1
  • LogP ≤ 5 -2.12
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 132.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)CNC(=O)c1cc(=O)[nH]c(=O)[nH]1
InChI 
InChI=1S/C7H7N3O5/c11-4-1-3(9-7(15)10-4)6(14)8-2-5(12)13/h1H,2H2,(H,8,14)(H,12,13)(H2,9,10,11,15)
InChIKey 
KXUHDDGHQOKAAP-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
ORO
Homolog
P27708

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to KP13_01290.

PDB 18

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 2

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)